2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

C23H29ClN2O4 — CID 78841084

IUPAC2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CN(C)CCOc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C23H29ClN2O4/c1-25(13-14-30-19-9-7-18(24)8-10-19)16-23(27)26-12-4-5-20(26)17-6-11-21(28-2)22(15-17)29-3/h6-11,15,20H,4-5,12-14,16H2,1-3H3
InChIKeyRLZROETZXICMGM-UHFFFAOYSA-N
MW432.95 g/mol
LogP4.03
Rot. Bonds9

About 2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 78841084) has the molecular formula C23H29ClN2O4 and a molecular weight of 432.95 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID78841084
Molecular FormulaC23H29ClN2O4
Molecular Weight432.95 g/mol
Exact Mass432.18
IUPAC Name2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CN(C)CCOc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C23H29ClN2O4/c1-25(13-14-30-19-9-7-18(24)8-10-19)16-23(27)26-12-4-5-20(26)17-6-11-21(28-2)22(15-17)29-3/h6-11,15,20H,4-5,12-14,16H2,1-3H3
InChIKeyRLZROETZXICMGM-UHFFFAOYSA-N
XLogP4.03
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dichlorophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78846443
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 94041159
4-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 18147688
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone
CID 78841274
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[1-(2-fluorophenyl)ethyl-methylamino]ethanone
CID 78901182
2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 112811183
[(1S)-1-(4-chlorophenyl)-3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]urea
CID 32905990
3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 119912252
4-chloro-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 46637705
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 27250281
2-(2,4-dichlorophenoxy)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 26663387
2-(2,4-dichlorophenoxy)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 42907672

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 78841084) is 2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc(C2CCCN2C(=O)CN(C)CCOc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is RLZROETZXICMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O4/c1-25(13-14-30-19-9-7-18(24)8-10-19)16-23(27)26-12-4-5-20(26)17-6-11-21(28-2)22(15-17)29-3/h6-11,15,20H,4-5,12-14,16H2,1-3H3.
What are the key properties of 2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 432.95 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 78841084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).